(4aS,8aR)-1-(3-hydroxypropyl)-6-(3,3,3-trifluoropropyl)-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 694373
• 分子式: C14H23F3N2O2
• 平均质量: 308.3398296
• 单一同位素质量: 308.17116265
• SMILES: N1([C@H]2[C@H](CN(CC2)CCC(F)(F)F)CCC1=O)CCCO
• Canonical SMILES: OCCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)CCC(F)(F)F
• InChI: InChI=1S/C14H23F3N2O2/c15-14(16,17)5-8-18-7-4-12-11(10-18)2-3-13(21)19(12)6-1-9-20/h11-12,20H,1-10H2/t11-,12+/m0/s1
• InChIKey: WJORAEOQHIDMLT-NWDGAFQWSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-1-(3-hydroxypropyl)-6-(3,3,3-trifluoropropyl)-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-1-(3-hydroxypropyl)-6-(3,3,3-trifluoropropyl)-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-1-(3-hydroxypropyl)-6-(3,3,3-trifluoropropyl)octahydro-1,6-naphthyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 15.932507
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.6475408
• LogD (pH = 7.4): -0.85813916
• Log P: 0.15502144
• 摩尔折射率: 73.4101 cm^3
• 极化性: 27.772282 Å^3
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.19
• LOG S: -2.46
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 5